LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality. Here are some examples of systems you can study with LAMMPS: Pictures from Simulations.

Before you start

Before using LAMMPS, it is important to have a general understanding of how Molecular Dynamics (MD) works. Read A molecular dynamics primer for an introduction to MD.


The LAMMPS website provides all the information you need to install, configure, and begin using LAMMPS: Manual.

LAMMPS In Action

Here are some examples of how we use LAMMPS at the MacDiarmid Institute:

Modeling liquid drops on super-hydrophobic surfaces.

Understanding nano-bubble formation in graphene.

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